N'-[(4E,7Z)-4-methyl-6,9-dihydrothiazonin-3-yl]-N'-propylethane-1,2-diamine

C13H23N3S — CID 123343480

IUPACN'-[(4E,7Z)-4-methyl-6,9-dihydrothiazonin-3-yl]-N'-propylethane-1,2-diamine
SMILESCCCN(CCN)C1=NSC/C=C\C/C=C/1C
InChIInChI=1S/C13H23N3S/c1-3-9-16(10-8-14)13-12(2)7-5-4-6-11-17-15-13/h4,6-7H,3,5,8-11,14H2,1-2H3/b6-4-,12-7+,15-13?
InChIKeyJFBRMRIQQOHTKK-HYJJPLKDSA-N
MW253.41 g/mol
LogP2.61
Rot. Bonds4

About N'-[(4E,7Z)-4-methyl-6,9-dihydrothiazonin-3-yl]-N'-propylethane-1,2-diamine

N'-[(4E,7Z)-4-methyl-6,9-dihydrothiazonin-3-yl]-N'-propylethane-1,2-diamine (PubChem CID 123343480) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is N'-[(4E,7Z)-4-methyl-6,9-dihydrothiazonin-3-yl]-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4E,7Z)-4-methyl-6,9-dihydrothiazonin-3-yl]-N'-propylethane-1,2-diamine
PubChem CID123343480
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC NameN'-[(4E,7Z)-4-methyl-6,9-dihydrothiazonin-3-yl]-N'-propylethane-1,2-diamine
SMILESCCCN(CCN)C1=NSC/C=C\C/C=C/1C
InChIInChI=1S/C13H23N3S/c1-3-9-16(10-8-14)13-12(2)7-5-4-6-11-17-15-13/h4,6-7H,3,5,8-11,14H2,1-2H3/b6-4-,12-7+,15-13?
InChIKeyJFBRMRIQQOHTKK-HYJJPLKDSA-N
XLogP2.61
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(4E,7Z)-4-methyl-6,9-dihydrothiazonin-3-yl]-N'-propylethane-1,2-diamine?
The IUPAC name of N'-[(4E,7Z)-4-methyl-6,9-dihydrothiazonin-3-yl]-N'-propylethane-1,2-diamine (CID 123343480) is N'-[(4E,7Z)-4-methyl-6,9-dihydrothiazonin-3-yl]-N'-propylethane-1,2-diamine.
What is the SMILES notation for N'-[(4E,7Z)-4-methyl-6,9-dihydrothiazonin-3-yl]-N'-propylethane-1,2-diamine?
The canonical SMILES for N'-[(4E,7Z)-4-methyl-6,9-dihydrothiazonin-3-yl]-N'-propylethane-1,2-diamine is CCCN(CCN)C1=NSC/C=C\C/C=C/1C.
What is the InChIKey of N'-[(4E,7Z)-4-methyl-6,9-dihydrothiazonin-3-yl]-N'-propylethane-1,2-diamine?
The InChIKey is JFBRMRIQQOHTKK-HYJJPLKDSA-N. The full InChI is InChI=1S/C13H23N3S/c1-3-9-16(10-8-14)13-12(2)7-5-4-6-11-17-15-13/h4,6-7H,3,5,8-11,14H2,1-2H3/b6-4-,12-7+,15-13?.
What are the key properties of N'-[(4E,7Z)-4-methyl-6,9-dihydrothiazonin-3-yl]-N'-propylethane-1,2-diamine?
N'-[(4E,7Z)-4-methyl-6,9-dihydrothiazonin-3-yl]-N'-propylethane-1,2-diamine has a molecular weight of 253.41 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4E,7Z)-4-methyl-6,9-dihydrothiazonin-3-yl]-N'-propylethane-1,2-diamine is sourced from PubChem (CID 123343480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).